The integration of MS Interpreter within NIST 26 provides an efficient way to evaluate fragmentation pathways and verify structural assignments for accurate-mass EI GC-MS data. Rather than relying solely on library match factors, users can directly compare measured accurate-mass spectra with proposed molecular structures, helping determine whether observed fragment ions are chemically reasonable.This workflow is particularly valuable when confirming library identifications, comparing alternative candidate structures, or evaluating user-proposed compounds. By combining accurate-mass measurements with fragmentation analysis, MS Interpreter provides an additional level of confidence during compound identification.<blockquote><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/paper/33365">You can download PDF Handout for this guide HERE</a></blockquote><h3>What is MS Interpreter?</h3>MS Interpreter is a structure-based fragmentation analysis tool integrated into the NIST Mass Spectral Library software.It enables users to:<ul><li>Compare an accurate-mass spectrum with a proposed structure.</li><li>Predict likely fragmentation pathways.</li><li>Assign elemental formulas to fragment ions.</li><li>Evaluate molecular ion accuracy.</li><li>Determine whether observed fragments are chemically plausible.</li></ul>Unlike a conventional library search, which ranks candidate compounds based primarily on spectral similarity, MS Interpreter explains why fragments appear in the spectrum.<h3>Sending Accurate-Mass Spectra from the Chromatogram Window</h3>One of the most convenient features of NIST 26 is the ability to send spectra directly from the Chromatogram Window to MS Interpreter.After chromatogram processing:<ul><li>Select the chromatographic peak of interest.</li><li>Right-click the result.</li><li>Choose Send to MS Interpreter.</li></ul>The software automatically transfers:<ul><li>the accurate-mass spectrum,</li><li>the proposed library structure,</li><li>and the associated library identification.</li></ul>The lower pane displays the measured accurate-mass spectrum, while the upper pane contains the proposed molecular structure from the library entry.This direct transfer allows immediate evaluation of how well the proposed structure explains the measured fragmentation pattern.<h3>Interpreting Fragment Ions</h3>Once the spectrum and structure have been loaded, individual fragment ions can be examined interactively.Selecting any annotated ion allows MS Interpreter to:<ul><li>calculate its elemental composition,</li><li>estimate the fragmentation pathway,</li><li>determine the mass error,</li><li>compare the theoretical and measured masses.</li></ul>For example, the molecular ion can be inspected to verify its mass accuracy. In the demonstration, the molecular ion showed an error of only 0.6 ppm, providing strong evidence that the elemental composition was correctly assigned.The same approach can then be applied to every major fragment within the spectrum.<h3>Understanding Different "Send to MS Interpreter" Options</h3>NIST 26 provides several ways to transfer information to MS Interpreter, each intended for a different purpose.Sending the lower chromatogram spectrum transfers:<ul><li>the accurate-mass spectrum,</li><li>the associated library structure.</li></ul>This is the recommended workflow for evaluating accurate-mass EI data.Sending information from the upper text section transfers only the spectrum without any structure.This option is useful when users intend to evaluate their own proposed structures rather than the library hit.Understanding the difference between these options ensures that the correct information is available for fragmentation analysis.<h3>Comparing Alternative Library Candidates</h3>The highest library match is not always the correct identification.Closely related structural isomers often produce nearly identical EI spectra, making differentiation based solely on match factors difficult.NIST 26 allows users to investigate alternative candidates by:<ul><li>opening the Library Search window,</li><li>selecting another library hit,</li><li>copying its structure,</li><li>pasting the structure into MS Interpreter,</li><li>comparing fragmentation with the measured spectrum.</li></ul>This workflow allows users to determine whether a lower-ranked candidate provides a more chemically reasonable explanation for the observed fragmentation.<h3>Copying Structures from Library Search</h3>Alternative structures can be transferred directly from the Library Search Window.The workflow is straightforward:<ul><li>Perform a library search.</li><li>Select any candidate spectrum.</li><li>Copy the molecular structure to the Windows clipboard.</li><li>Open MS Interpreter.</li><li>Paste the structure.</li></ul>The accurate-mass spectrum remains unchanged while the proposed structure is replaced, allowing direct comparison between multiple candidate molecules.This approach is especially valuable when several library hits produce similar match factors.<h3>Evaluating User-Proposed Structures</h3>MS Interpreter is not limited to library entries.Users can also evaluate completely new structures that are absent from the NIST library.The workflow consists of:<ul><li>Creating or editing a structure using an external chemical drawing program (for example ChemSketch).</li><li>Copying the structure to the Windows clipboard.</li><li>Sending the accurate-mass spectrum to MS Interpreter.</li><li>Pasting the user-generated structure into the structure window.</li></ul>The software then attempts to explain the observed fragmentation using the newly proposed molecule.This capability makes MS Interpreter particularly useful for research applications involving unknown compounds, newly synthesized molecules, degradation products, or metabolites that are not yet represented in commercial spectral libraries.<h3>Using Structure Editors Efficiently</h3>When evaluating structural variants, users rarely need to draw molecules from scratch.Instead, an existing library structure can be:<ul><li>exported to a structure editor,</li><li>modified,</li><li>copied back into MS Interpreter.</li></ul>Even relatively small structural changes—such as relocating a methyl group or modifying branching—can then be evaluated rapidly.This significantly accelerates comparison of structural hypotheses.<h3>Fragmentation Alone May Not Resolve Isomers</h3>One important conclusion demonstrated in the presentation is that accurate-mass fragmentation alone is not always sufficient to distinguish closely related isomers.Several candidate structures may generate nearly identical:<ul><li>molecular ions,</li><li>fragment ions,</li><li>fragmentation pathways.</li></ul>In these situations, additional chromatographic information becomes essential.The presenter recommends combining MS Interpreter results with:<ul><li>retention time,</li><li>preferably retention index (RI),</li><li>chromatographic behavior.</li></ul>Retention indices provide an independent identification parameter that complements accurate-mass spectral interpretation and frequently allows confident discrimination between structural isomers.<h3>Practical Applications</h3>MS Interpreter is particularly useful when:<ul><li>confirming chromatogram identifications,</li><li>evaluating lower-ranked library matches,</li><li>testing alternative structural hypotheses,</li><li>interpreting fragmentation pathways,</li><li>investigating unknown compounds,</li><li>supporting accurate-mass EI GC-MS identification,</li><li>combining fragmentation analysis with retention indices.</li></ul>Rather than replacing library searching, MS Interpreter serves as a complementary tool that helps explain why a proposed identification is chemically consistent with the observed spectrum.<h3>Summary</h3>The integration of MS Interpreter into NIST 26 significantly enhances the interpretation of accurate-mass EI GC-MS data by linking measured fragment ions directly to proposed molecular structures. Users can quickly transfer spectra from the Chromatogram Window, compare alternative library candidates, evaluate user-generated structures, and investigate fragmentation pathways without leaving the NIST environment.While accurate-mass fragmentation provides valuable structural evidence, the presentation also demonstrates that closely related isomers may still produce nearly indistinguishable spectra. For this reason, combining MS Interpreter with chromatographic information—particularly retention indices—offers the highest confidence for compound identification in routine and research GC-MS workflows.

MS Interpreter for EI Accurate Mass Data, Correlating Structure to m/z

Wiley, a global leader in authoritative content and research intelligence for the advancement of scientific discovery, innovation, and learning, today announced the release of the multi-format <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/products/2461">NIST / EPA / NIH EI Mass Spectral Library 2026 </a>and <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/2462">NIST MS/MS Spectral Library 2026</a>.Developed by the experienced mass spectrometry (MS) team at the National Institute of Standards and Technology (NIST), these databases represent the culmination of more than four decades of comprehensive evaluation and expansion, making it an essential resource for those analyzing mass spectra.<img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Wiley_NIST_EPA_NIH_EI_Mass_Spectral_Library_2026_af64f091bd.jpg" alt="Wiley: NIST / EPA / NIH EI Mass Spectral Library 2026" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Wiley_NIST_EPA_NIH_EI_Mass_Spectral_Library_2026_af64f091bd.jpg 111w," sizes="100vw" width="1531" height="2159"><h4>New in the 2026 release:</h4><ul><li>The <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/products/2461">NIST/NIH/EPA EI Mass Spectral Library</a> includes 35,000+ new compounds, bringing the total to 431,000+ EI (electron ionization) spectra, with expanded coverage of biologically, environmentally, and industrially relevant compounds.</li><li>The <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/2462">NIST MS/MS Mass Spectral Library</a> now contains 3.2 million+ spectra across 68,600+ compounds, spanning metabolites, drugs, pesticides, peptides, lipids, glycans, extractable and leachable compounds, surfactants, and contaminants.</li><li>The GC Retention Index Library added over 35,000 compounds, further enhancing compound identification workflows.</li><li>The underlying NIST MS Search software has also been extensively updated and now includes chromatogram analysis for GC-MS or LC-MS/MS workflows.</li><li>From 2026, the EI and MS/MS libraries are available as separate products. Both can be ordered through Wiley, with bundle options available.</li></ul>“Wiley distributes NIST EI 2026 in more instrument formats than any other NIST 2026 provider,” said Graeme Whitley, Senior Director, Data Science Solutions at Wiley. “In addition to the standalone NIST libraries, Wiley also offers customers the option to extend their capabilities with the <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/products/887">Wiley Registry </a>and <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/products/934">KnowItAll GC-MS</a> and <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/1942">LC-MS libraries</a>, delivering broader coverage and flexibility for evolving analytical workflow needs.”The EI library is available in multiple instrumentation manufacturer formats, while the MS/MS library is provided in NIST format. Together, these libraries support high-confidence analysis across GC-MS and LC-MS workflows, helping laboratories confidently improve identification and streamline analytical processes.<img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Wiley_NIST_MS_MS_Mass_Spectral_Library_2026_899749d679.jpg" alt="Wiley: NIST MS/MS Mass Spectral Library 2026" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Wiley_NIST_MS_MS_Mass_Spectral_Library_2026_899749d679.jpg 110w," sizes="100vw" width="1526" height="2160"><h5>Learn more at Wiley Science Solutions:</h5><ul><li>Visit our web for more information about the <a target="_blank" rel="noopener noreferrer" href="https://sciencesolutions.wiley.com/solutions/technique/gc-ms/nist-epa-nih-mass-spectral-library/">NIST/EPA/NIH EI Mass Spectral Library 2026</a></li><li>Visit our web for more information about the <a target="_blank" rel="noopener noreferrer" href="https://sciencesolutions.wiley.com/solutions/technique/lc-ms/nist-ms-ms-mass-spectral-library-2026/">NIST MS/MS Mass Spectral Library 2026</a></li></ul><h5>About Wiley</h5>Wiley is a global leader in authoritative content and research intelligence for the advancement of scientific discovery, innovation, and learning. With more than 200 years at the center of the scholarly ecosystem, Wiley combines trusted publishing heritage with AI-powered platforms to transform how knowledge is discovered, accessed, and applied. From individual researchers and students to Fortune 500 R&amp;D teams, Wiley enables the transformation of scientific breakthroughs into real-world impact. From knowledge to impact—Wiley is redefining what's possible in science and learning.&nbsp;

Wiley Releases NIST Mass Spectral Library 2026 in Multiple Instrument-Ready Formats

Our Library never stops expanding. What are the most recent contributions to LabRulezGCMS Library in the week of 6th July 2026? Check out new documents from the field of the gas phase, especially GC and GC/MS techniques!<blockquote>👉 <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library">SEARCH THE LARGEST REPOSITORY OF DOCUMENTS ABOUT GCMS AND RELATED TECHNIQUES</a></blockquote><blockquote>👉 Need info about different analytical techniques? Peek into <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/library">LabRulezLCMS</a> or <a target="_blank" rel="noopener noreferrer" href="https://icpms.labrulez.com/library">LabRulezICPMS</a> libraries.</blockquote>This week we bring you brochure by Agilent Technologies, presentation by MDCW / University of Washington and posters by Shimadzu / ASMS and Thermo Fisher Scientific / ASMS!<h3>1. Agilent Technologies: Operational efficiency for your GC and GC/MS labs with the Agilent 8860B gas chromatography system</h3><ul><li>Brochure</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/br_8860b_gc_5994_9206en_agilent_7b7b766cd2.pdf">Full PDF for download</a></li></ul><section><div><div><div><div><div><div>The brochure presents the <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?mainauthorItems=10&amp;search=8860B">Agilent 8860B GC system</a> as a routine GC and GC/MS platform focused on operational efficiency, reliable performance, intelligent diagnostics, and sustainability. It is positioned as a next-generation GC workhorse for laboratories that need consistent, high-quality data while increasing throughput and reducing downtime. Key performance features include dual sample injection capabilities, improved repeatability for retention time and peak area, electronic pneumatics control, retention time locking for method transfer, and a built-in oven light to simplify maintenance and column installation.A major theme is instrument intelligence through the Agilent GC Assist interface. The system provides browser-based access to instrument status, methods, sequences, logs, diagnostics, maintenance information, and help resources. Built-in tools such as early maintenance feedback, system health reporting, automated and user-initiated diagnostics, peak evaluation, and self-guided troubleshooting are designed to help laboratories detect issues early, maintain uptime, and reduce the need for expert-level intervention during routine operation.The brochure also emphasizes sustainability and resource management. The 8860B GC includes gas and power usage reporting, method-based monitoring, alerts for abnormal gas use, and tools for detecting possible leaks or restrictions. Agilent highlights helium conservation options, including a helium conservation module that can reduce helium consumption by switching to an alternative gas during idle periods, as well as support for hydrogen and nitrogen carrier gases with built-in hydrogen safety features. These functions are presented as ways to reduce operating costs, conserve resources, and protect workflows from helium supply disruptions.Finally, the brochure describes the broader Agilent GC ecosystem around the 8860B. The system supports multiple inlets, detectors, autosamplers, headspace sampling, single quadrupole GC/MS compatibility, OpenLab CDS, DA Express, MassHunter software, Agilent consumables, columns, and CrossLab services. Together, these elements are presented as a complete workflow for routine laboratories that need flexibility, compliance support, service coverage, method consulting, training, and long-term value from their GC investment.<h3>2. MDCW / University of Washington: Implementing Tile-Based Fisher Ratio Analysis of GC×GC-TOFMS Data to Obtain a Master Peak Table of All Detected Analyte Compounds in Many Petroleum-Based Samples</h3><ul><li>Presentation</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/O_9_Halvorsen_136808e314.pdf">Full PDF for download</a></li></ul><section><div><div><div><div><div><div>The presentation describes the development of a chemometric workflow for advanced fuel sample analysis using GC×GC-TOFMS data. The work was carried out by the University of Washington in collaboration with Chevron Technical Center, with the goal of improving the characterization of complex petroleum-based samples. Moving from conventional GC to comprehensive two-dimensional GC increased peak capacity and chromatographic resolution, but also created the need for more advanced methods to generate reliable peak tables across many chemically diverse fuel samples.The key method presented is a tile-based Fisher Ratio approach implemented through <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/products/348">ChromaTOF Tile</a>. This method identifies analytes that show statistically significant concentration differences between sample classes. Instead of relying only on peak detection or manual alignment, the workflow uses chromatographic “tiles” to reduce the impact of retention-time shifting and to capture both major and trace-level components. The study included multiple fuel classes, including hydrobate, reformate, naphtha, FCC gasoline, and blanks.Because Fisher Ratio values alone do not directly indicate whether a compound is truly detectable, the authors added a blank-based p-testing strategy. Three blank chromatograms were used to estimate background signal distributions for each tile, and confidence intervals were then applied to determine whether each detected hit was present in individual sample classes. This produced a master peak table covering 719 hits across nine fuel sample classes. The results showed good reproducibility, with only 6.3% of classifications being heterogeneous across replicates.Overall, the presentation concludes that the tile-based workflow can generate comprehensive and reproducible peak tables with reduced user intervention, while preserving the ability to recover trace analytes in complex petroleum samples. The approach should be broadly applicable to other complex sample types and could also be adapted using chemometric metrics other than Fisher Ratio, depending on the experimental design and analytical goals.<h3>3. Shimadzu / ASMS: Is Your Next Sip Safe? A Simple, Rapid Method for Measuring volatile PFAS in Juices.</h3><ul><li>Poster</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/TP_143_Is_Your_Next_Sip_Safe_A_Simple_Rapid_Method_for_Measuring_volatile_PFAS_in_Juices_a6ed9414c0.pdf">Full PDF for download</a></li></ul>Per- and polyfluoroalkyl substances (PFAS) pollution is a growing global concern due to links with adverse health effects, many of which remain poorly understood. 1 Accurate detection and quantification are therefore essential. While PFAS analysis has traditionally focused on water, attention is rapidly expanding to food and beverages, where testing remains limited despite high stakes and increasing regulations. 2 A recent PFAS lawsuit against a juice manufacturer underscored the heightened public scrutiny of PFAS in juices, placing food safety and brand reputation at risk. 3 This study presents a Headspace Solid-Phase Microextraction– Triple Quadrupole Gas Chromatography/Mass Spectrometry (HS-SPME GC/MS/MS) method for PFAS quantitation in juices. GC/MS enables analysis of volatile PFAS unsuitable for LC/MS, while HS-SPME offers rapid analysis with minimal sample preparation in complex matrices.<h4>Methods</h4>A volatile PFAS analysis method was developed on a Shimadzu <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?mainauthorItems=1&amp;search=GCMS-TQ8040+NX">GCMS-TQ8040 NX</a> with an <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?mainauthorItems=1&amp;search=AOC-6000+Plus">AOC-6000 Plus multifunctional autosampler</a> equipped with a solid phase microextraction (SPME) module (Figure 1).<h4>Results&nbsp;</h4>The system was deemed free of contaminants and inferences. None of the target PFAS in the method blank were found in quantifiable concentration. In the study, the calibration curve for each target included at least seven calibrators. Calibration curve results showed a good linear fit for all compounds with coefficient of determination (R2 ) ≥ 0.993. The linear range and R2 of each PFAS target are shown in Table 3.<h4>Conclusion</h4>Overall, these results demonstrate the robustness and reliability of the method for PFAS analysis in two carton apple juices (Brands X and Y), one plastic bottled apple juice (Brand X), and a berry blend carton juice (Brand X). Given the diversity of matrices evaluated, the method may also be suitable for other beverages, including sports drinks and vitamin-enhanced waters<h3>4. Thermo Fisher Scientific / ASMS: Enhanced sensitivity for the quantitative analysis of pesticides using a GC Orbitrap MS</h3><ul><li>Poster</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/po_004706_lsms_pesticides_exploris_gc_efs_po004706_asms2026_na_en_5f51b18742.pdf">Full PDF for download</a></li></ul>Detection of pesticide residues in fruits and vegetables is essential for food safety, but it can be challenging in complex, highly pigmented matrices due to interferences. Orbitrap technology provides high resolution and mass accuracy, enabling confident identification of coeluting and isobaric compounds while reducing false results. Furthermore, the FS-HRAM acquisition enables simultaneous quantitation and screening within a single analysis with the capability of retrospective data analysis, allowing laboratories to reprocess datasets for additional or emerging compounds without re-injecting samples. The <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/products/2419">Orbitrap Exploris GC S mass spectrometer</a> features the Thermo Scientific NeverVent Advanced Electron Ionization Source (NVAEI) which offers an improved design providing enhanced sensitivity and robustness, allowing for increased instrument uptime and maximized sample throughput for rapid return on investment (ROI).<h4>Materials and methods</h4><h5>Data analysis&nbsp;</h5>Data was acquired, processed and reported using the <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/products/76">Thermo Scientific Chromeleon Chromatography Data System (CDS) software</a>, which provides integrated instrument control, automated workflows, and an intuitive interface for data analysis, customizable reporting, and compliant data management in accordance with FDA 21 CFR Part 11 and European Commission (EU) Annex 11. Its advanced reprocessing capability streamlines sequence setup, data review, and reporting offering the possibility to easily flag and check compliance with the current regulations.Results Compliant analyte identification The use of HRAM-GCMS reduces the matrix interferences ensuring a confident and selective identification of analytes (Figure 1). All target compounds satisfied the SANTE criteria at the default MRL of 10 µg/kg and more than 90% were confirmed at concentrations of 1 µg/kg following the SANTE/11312/2021v2026 guidance criteria of:&nbsp;<ul><li>two ions were detected for each pesticide with mass accuracy ≤ 5 ppm with precursor and product ions in the extracted ion chromatograms fully overlapped,&nbsp;</li><li>due to the added value of accurate mass measurement, matching ion ratios is not necessary, however, an ion ratio (IR) deviation within ± 30% (relative) of the average of calibration standards from the same sequence was considered to provide additional support for identification</li><li>retention times (RT) within a tolerance of ± 0.1 minutes</li></ul>Sensitivity performance (IDL) and analytical linearity Instrument sensitivity was evaluated using calculated IDLs derived from replicate injections of low-level, matrix-matched standards. The Orbitrap Exploris GC S demonstrated detection limits at levels at or below 0.5 µg/kg for most of the investigated pesticides (Figure 2). Linear dynamic range was evaluated using matrix-matched calibration curves ranging 0.5–200 µg/kg, with each calibration level injected in triplicate. All target analytes demonstrated excellent linearity, with coefficients of determination (R²) &gt; 0.993, response factor (%RSD) values below 20% across the calibration range, and ion ratios (IRs) within ±30% of the average calibration standard values. System suitability for quantitative analysis was confirmed by calculated concentrations within ±20% of expected values and recoveries ranging from 96% to 104%. An example of calibration curve for Aldrin is shown in Figure 3.<h4>Conclusions&nbsp;</h4>The results obtained in these experiments demonstrate that the Orbitrap Exploris GC S mass spectrometer equipped with NeverVent AEI ion source represents a reliable tool for analysis of pesticides in complex matrices.&nbsp;<ul><li>The Orbitrap Exploris GC S offers a simple approach for the multiresidue analysis of pesticides allowing for full-scan acquisition combined with high mass resolving power&nbsp;</li><li>The NeverVent AEI ion source is designed for ultra-trace concentration detection, making it ideal for challenging applications ensuring detection limits at levels at or below 0.5 µg/kg for most of the investigated pesticides&nbsp;</li><li>Confident identification of compounds can be easily achieved through i). high spectral quality, ii). high spectral fidelity, ensuring consistent spectrum independently from concentration, and iii). consistent mass accuracy irrespectively of analyte concentration and time&nbsp;</li><li>System suitability for quantitative analysis was demonstrated with R2 &gt;0.993, RF %RSD across the entire calibration curve &lt; 20, and IRs within ± 30% of the average of calibration standards, calculated amounts within 20% the expected values, and percentage recovery (%) ranging from 96 to 104.</li></ul></div></div></div></div></div></div></section></div></div></div></div></div></div></section>

News from LabRulezGCMS Library - Week 28, 2026

Article

Product

Academy

Presentation

Software

Poster

Everything from the world of analytical chemistry in one place. We connect people in solving their problems. At Labrulez you will find all the necessary information easily, quickly and clearly. Stop searching and start finding.

LabRulez

For over 200 years we have been helping people and organizations develop the skills and knowledge they need to succeed.
We develop digital education, learning, assessment, and certification solutions to help universities, businesses, and individuals move between education and employment and achieve their ambitions.

Wiley

My main interest is the identification of organic compounds by mass spectrometry in organic mixtures.

James Little/Mass Spec Interpretation Services

The Analytical Scientist

Agilent Technologies

Thermo Fisher Scientific

PerkinElmer

Waters Corporation

In this session, discover how Wiley’s KnowItAll saves hours of GC-MS manual analysis time by combining fast, flexible deconvolution with an integrated reference database search into a single, automated workflow to identify components.<h4>We will demonstrate through a series of live examples:</h4><ul><li>KnowItAll’s various methods for GC-MS analysis and how they can impact your workflow.</li><li>Professors and students engaged in chemistry and mass spectrometry courses or lab work.</li></ul>About KnowItAll: KnowItAll combines all the tools and spectral databases you need for effective analysis into a single, easy-to-use interface to make your lab its most efficient. Compatible with over 130 instrument formats, it streamlines your entire workflow regardless of how many techniques and instruments you use. Learn more at sciencesolutions.wiley.com<blockquote>Presenter: Dr. Leanna Ergin (Associate Editor, Wiley Science Solutions)Dr. Leanna Ergin is an Associate Editor for Wiley Science Solutions, for which she helps create tools for spectroscopy, structural, and scientific standard reference data and helps create innovative software applications. Leanna completed her PhD in Clinical-Bioanalytical Chemistry from Cleveland State University, where she developed a protocol for processing hyperspectral image data that distinguishes the spectra, removes degeneracies caused by symmetry, and is generalized to work with any number of wavelength dimensions and spectra. The results are mapped to the full RGB colorspace of modern computer displays. Leanna joined Wiley in 2022.Presenter:&nbsp;Dr. Michelle D’Souza (Product Manager, Software Products, Wiley Science Solutions)Dr. D’Souza has over 15 years of experience in the management and development of spectroscopy software, including her current position as product manager for software products at Wiley Science Solutions and prior to that at Bio-Rad Laboratories, Inc. She also worked many years in the pharmaceutical industry after obtaining a Ph.D. in chemistry from Northern Illinois University.</blockquote>

The Analytical Scientist: Introduction to KnowItAll for Mass Spectrometry

Introduction to KnowItAll for Mass Spectrometry

How Wiley’s KnowItAll saves hours of GC-MS manual analysis time.

Join us for an insightful webinar where we will explore the critical aspects of differentiating good from bad data and how this distinction can significantly influence your results. From screening to quantification, discover the value of targeted data analysis workflows using non-targeted data with our innovative software and hardware.Find by Formula algorithm. Learn to identify the most suitable MS/MS approach for your experiments, initiate quantitation for your compounds of interest, and incorporate retention times (RTs) and MS/MS spectra into a custom database and library.This session is designed to enhance your understanding and application of Q-TOF data analysis, ensuring robust and reliable outcomes.<blockquote>Presenter: Hannah Florance (Agilent Technologies)Hannah has had multiple roles in the life sciences, starting as a protein chemist, before moving into proteomics and then metabolomics. A major part of her time working in academia involved running LC and GCMS core facilities supporting projects ranging from synthetic biology to cancer research. She is currently an LCMS applications specialist for Agilent. Presenter: Stefan Schaebler (Application Specialist LC/MS, Agilent Technologies)Stefan completed his PhD in Biology, specializing in LC-MS-based lipidomics and metabolomics. Following his doctoral studies, he joined Agilent Technologies as an LC/MS Application Specialist. In this role, Stefan focuses on small molecule applications using LC-QTOF, with a strong emphasis on software tools and data interpretation.</blockquote>

Agilent Technologies: MassHunter Masterclass Months

MassHunter Qual – The Solid Pillar in Q-TOF Data Analysis

We will explore the critical aspects of differentiating good from bad data and how this distinction can significantly influence your results.

Join our upcoming webinar on the MassHunter Quant Screener Tool to discover how to harness the power of quantitative analysis for effective screening and identification of potential suspect compounds.This session will provide in-depth guidance on creating methods from PCDL databases, evaluating result parameters, and generating straightforward summary reports. Additionally, learn how retention time (RT) prediction can enhance your screening process by significantly accelerating and simplifying large database searches.Don’t miss this opportunity to elevate your analytical capabilities!<blockquote>Presenter: &nbsp;Jonathan Spencer (Application Specialist, Agilent Technologies)Jonathan studied BSc Natural Sciences at the University of Nottingham and later went on to Sheffield Hallam University to study a MSc in Forensic Science.Following graduation, he spent 2 years as a Confirmatory Analyst in an anti-doping and forensic toxicology lab, before joining Agilent as an LC/MS Applications Scientist. At Agilent, he focuses on small molecule applications using LC/TQ and LC/Q-TOF in fields of like food, forensic and environmental analysis.</blockquote>

MassHunter Quant Screener Tool

Discover how to harness the power of quantitative analysis for effective screening and identification of potential suspect compounds. 

Join us on the hunt for the needle in the haystack!This session will delve into best practices for untargeted feature finding, focusing on achieving the optimal balance between sample coverage and processing speed using Profinder and the new MassHunter Explorer. We will explore techniques to differentiate between features and noise by applying the right filters for quality checking your data. Additionally, the webinar will cover essential aspects of compound identification, including database matching, formula generation, and structure elucidation.This is a must-attend event for anyone looking to enhance their analytical capabilities and streamline their data processing workflows.<blockquote>Presenter: &nbsp;Stefan Schaebler (Application Specialist LC/MS, Agilent Technologies)Stefan completed his PhD in Biology, specializing in LC-MS-based lipidomics and metabolomics. Following his doctoral studies, he joined Agilent Technologies as an LC/MS Application Specialist. In this role, Stefan focuses on small molecule applications using LC-QTOF, with a strong emphasis on software tools and data interpretation.</blockquote>

Finding the Needle in the Haystack Part I: From Complex Samples to Compounds of Interest

The best practices for untargeted feature finding, focusing on achieving the optimal balance between sample coverage and processing speed.

From Complex Samples to Compounds of Interest

The hunt goes on, let's find the needle in the haystack:Join us for an insightful webinar where we delve into the world of chemometrics to enhance your data interpretation skills. Learn how to select the appropriate statistical tools to make sense of your data and identify features of interest by visualizing trends and changes using various clustering and grouping approaches. We will also cover the construction of class prediction models to differentiate between sample cohorts effectively.Finally, gain a deeper understanding of your findings by mapping them onto relevant metabolomic pathways, providing essential context for your research.<blockquote>Presenter: Hannah Florance (Application Specialist LC/MS, Agilent Technologies)Hannah has had multiple roles in the life sciences, starting as a protein chemist, before moving into proteomics and then metabolomics. A major part of her time working in academia involved running LC and GCMS core facilities supporting projects ranging from synthetic biology to cancer research. She is currently an LCMS applications specialist for Agilent. Presenter: Shaun Reeksting (Application Specialist LC/MS, Agilent Technologies)Shaun completed his PhD in Biochemistry, specializing in molecular parasitology a focus in metabolomics. Following his doctoral studies, he worked in accredited industry laboratories and academia core-facilities before joining Agilent Technologies as an LC/MS Application Engineer.In this role, Shaun focuses on environmental small molecule applications using LC-QTOF, with a strong emphasis on software tools and data interpretation.</blockquote>

Finding the Needle in the Haystack Part II; All Things Chemometric

Join us for an insightful webinar where we delve into the world of chemometrics to enhance your data interpretation skills.

All Things Chemometric

In our last session, we will tackle compliance as we will delve into the critical aspects of compliance and its significance for your laboratory.Discover what compliance entails and why it is essential for maintaining the integrity and reliability of your lab’s operations. We will explore the various configurations available to meet your specific regulatory requirements, ensuring you have the necessary tools and knowledge to stay compliant.Additionally, gain valuable insights into content management, audit trails, and applications that streamline your compliance processes, making your lab more efficient and secure.Don’t miss this opportunity to enhance your understanding of working in a regulated environment and ensure your lab’s success.<blockquote>Presenter: &nbsp;Christian Hegmanns (Application Specialist LC/MS, Agilent Technologies, Waldbronn, Germany.)Christian Hegmanns is a state-certified food chemist and works at Agilent as an LC/MS application specialist.With over 10 years of experience in the field of instrumental analysis, Christian develops customer-oriented solutions for a variety of applications with a focus on food analysis.</blockquote>

MassHunter Compliance – Working in a Regulated Environment

We will tackle compliance as we will delve into the critical aspects of compliance and its significance for your laboratory.

<div>In this session, discover how Wiley’s KnowItAll saves hours of GC-MS manual analysis time by combining fast, flexible deconvolution with an integrated reference database search into a single, automated workflow to identify components.We will demonstrate through a series of live examples:<ul><li>KnowItAll’s various methods for GC-MS analysis and how they can impact your workflow.</li><li>Professors and students engaged in chemistry and mass spectrometry courses or lab work.</li></ul>About KnowItAll: KnowItAll combines all the tools and spectral databases you need for effective analysis into a single, easy-to-use interface to make your lab its most efficient. Compatible with over 130 instrument formats, it streamlines your entire workflow regardless of how many techniques and instruments you use. Learn more at sciencesolutions.wiley.com<blockquote>Presenter: Dr. Leanna Ergin (Associate Editor, Wiley Science Solutions)Dr. Leanna Ergin is an Associate Editor for Wiley Science Solutions, for which she helps create tools for spectroscopy, structural, and scientific standard reference data and helps create innovative software applications. Leanna completed her PhD in Clinical-Bioanalytical Chemistry from Cleveland State University, where she developed a protocol for processing hyperspectral image data that distinguishes the spectra, removes degeneracies caused by symmetry, and is generalized to work with any number of wavelength dimensions and spectra. The results are mapped to the full RGB colorspace of modern computer displays. Leanna joined Wiley in 2022.<div>Presenter: Dr. Michelle D’Souza (Product Manager, Software Products, Wiley Science Solutions)</div>Dr. D’Souza has over 15 years of experience in the management and development of spectroscopy software, including her current position as product manager for software products at Wiley Science Solutions and prior to that at Bio-Rad Laboratories, Inc. She also worked many years in the pharmaceutical industry after obtaining a Ph.D. in chemistry from Northern Illinois University.</blockquote></div>

Discover how Wiley’s KnowItAll saves hours of GC-MS manual analysis time by combining fast, flexible deconvolution with an integrated reference database

Data helps power the analytical laboratory. However, converting vast amounts of data into actionable decisions and confidence in business critical operations is extremely challenging.Existing solutions require custom system integrations that are expensive and difficult to maintain. Join us as we launch our newest cloud software solution, waters_connect Data Intelligence, specifically developed to help overcome these challenges by proving near-real time, in depth dashboards and powerful purpose-built analytics on your Empower&nbsp;Software data, helping you to:<ul><li>Improve productivity</li><li>Reduce risk</li><li>Save money</li><li>Accelerate time-to-market</li></ul>Be confidently audit ready, access deeper insights, and improve your laboratory operations.<blockquote>Presenter: Jonathan Scott (Director of Product Management, Connected Science, Waters Corporation)Prior to joining Waters in 2012, Jonathan worked in the regulated bioanalytical space focusing on developing and validating small and large molecule LC-MS methods. While at Waters, Jonathan has held multiple roles within product management including a focus on mass detection and biopharmaceutical software.Presenter:&nbsp;Ben Dearnaley (Principal Product Owner, Connected Science, Waters Corporation)Ben has worked at Waters for 17 years, and 14 years in Pharma prior to that. His area of interest as both a customer and at Waters has been on how to leverage Empower meta-data into analytics and business intelligence which helps Empower stakeholders understand better how their laboratories are working, such as understanding system and resource utilization, laboratory workflows and potential data integrity issues. Ben was a key individual involved with EDS365 and is now working as a Cloud Product Owner with a focus on bringing Empower analytics into the Cloud.</blockquote>

Waters: Level-up your Empower data with in-depth dashboards and powerful custom data analytics

Level-up your Empower data with in-depth dashboards and powerful custom data analytics

In-depth dashboards and powerful custom data analytics

Level-up your Empower

As analytical workloads have increased, labs analyzing Volatile Organic Compounds (VOCs) in soils and water by purge and trap with a gas chromatograph mass spectrometer (P&amp;T and GC/MS) according to EPA Method 8260 are facing challenges in maintaining efficiency, productivity, and profitability. Autosampler reliability, moisture management, carryover, contamination, and linearity over a dynamic range combined with high cost of helium and supply chain, are a few of the causes affecting labs’ operational efficiency.Discover how the Teledyne Tekmar Atomx XYZ P&amp;T System and the PerkinElmer GCMS 2400 System can help labs performing VOC analysis, according to EPA 8260, with helium gas savings and with efficient sample prep including improved water management, reduced peak interference, increased column lifespan, and reduced carryover and contamination from sample to sample. With the intuitive PerkinElmer SimplicityChrom CDS Software, fast data processing and review enable even more productivity, with any expertise level lab staff.Join our 30-minute presentation, where you will discover strategies to conquer the typical analytical challenges posed by P&amp;T with GC/MS while optimizing results and maximizing uptime. The latest technologies compliant with EPA 8260 will be presented, ensuring you stay at the forefront of environmental analysis.

PerkinElmer: When Productivity Meets Challenging Matrices: Tips and Tricks for GC/MS and Purge and Trap for EPA 8260 Compliance

When Productivity Meets Challenging Matrices: Tips and Tricks for GC/MS and Purge and Trap for EPA 8260 Compliance

Discover strategies to conquer the typical analytical challenges posed by P&T with GC/MS while optimizing results and maximizing uptime.

Productivity Tips for GC/MS and EPA 8260 

<div><div container-id="cq-colctrl-lt0" comp-id="A1"><div><h4>Benefit from new GC-MS technology and automated data handling with Chromeleon software.</h4>Join this webinar to learn about a GC-MS negative-ion chemical ionization workflow for the analysis of chlorinated paraffins. We cover the complete solution, starting with sample preparation, the GC-MS analysis and we also include data handling.The actual legislation on the determination of chlorinated paraffins (CPs) either in drinking water, surface water, ground water, sediment or wastewater describes the quantitative determination of the sum of short chain polychlorinated paraffins (SCCPs).<h5>In this webinar, you will hear about:</h5><ul><li>The legislation for chlorinated paraffins and the analytical requirements</li><li>How to change your ion source within 10 minutes</li><li>Other advantages of the new GC-MS technology including features to save Helium</li><li>A software plug-in that reduces the time required for data handling from hours to seconds</li></ul>If you are already running chlorinated paraffin analysis, you probably know the challenge of data handling for the quantitative determination of the sum of SCCPs: Spending hours of valuable time copying your analytical results into spreadsheets to perform the multiple linear regression. This could easily take hours! In this webinar, we show you a single software solution that reports your analytical results into an internal data system in a fully automated sequence. This will allow processing 20 chlorinated paraffin samples in 10 seconds!<h5>Who should attend:</h5><ul><li>Lab managers, lab technicians, chemists</li><li>Water control, governmental, environmental labs</li><li>Contract testing labs running water and leather analysis</li></ul>There will be time for you to ask any questions you may have on this subject at the end of the presentation.<blockquote>Presenter: Petra Gerhards (Regional Marketing Manager GC &amp; GC-MS, EMEA, Thermo Fisher Scientific)Her background is over 30 years of experience in the field of GC-MS, SPE and LC-MS. Joined the EMEA Regional Marketing Team in 2016. She has been involved in a lot of workflow solutions combining vials and closures with SPE solutions, GC-MS and LC-MS. She works with KOL`s on data for regional specific marketing campaigns, organizes inhouse seminars and works on customer specific solutions. Her main expertise is in the field of doping and drugs of abuse analysis.</blockquote></div></div></div>

Thermo Fisher Scientific: Complete GC-MS workflow for the analysis of chlorinated paraffins

Complete GC-MS workflow for the analysis of chlorinated paraffins

Join this webinar to learn about a GC-MS negative-ion chemical ionization workflow for the analysis of chlorinated paraffins.

GCMS webinars focusing on Software - page 9

Complete GC-MS workflow for the analysis of chlorinated paraffins

When Productivity Meets Challenging Matrices: Tips and Tricks for GC/MS and Purge and Trap for EPA 8260 Compliance

MassHunter Compliance – Working in a Regulated Environment

Finding the Needle in the Haystack Part II; All Things Chemometric

Level-up your Empower data with in-depth dashboards and powerful custom data analytics

Finding the Needle in the Haystack Part I: From Complex Samples to Compounds of Interest

MassHunter Quant Screener Tool

MassHunter Qual – The Solid Pillar in Q-TOF Data Analysis

Introduction to KnowItAll for Mass Spectrometry

Introduction to KnowItAll for Mass Spectrometry

Related content

News from LabRulezGCMS Library - Week 28, 2026

Wiley Releases NIST Mass Spectral Library 2026 in Multiple Instrument-Ready Formats

MS Interpreter for EI Accurate Mass Data, Correlating Structure to m/z